N-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C36H32BrN5O3S3 — CID 124600445

About N-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 124600445) has the molecular formula C36H32BrN5O3S3 and a molecular weight of 758.79 g/mol. Its IUPAC name is N-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 124600445
• Molecular Formula: C36H32BrN5O3S3
• Molecular Weight: 758.79 g/mol
• Exact Mass: 757.09
• IUPAC Name: N-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CC(C)(C)c1ccc(OCc2nnc(SCC(=O)Nc3ccc4nc(SCC(=O)c5ccc(Br)cc5)sc4c3)n2-c2ccccc2)cc1
• InChI: InChI=1S/C36H32BrN5O3S3/c1-36(2,3)24-11-16-28(17-12-24)45-20-32-40-41-34(42(32)27-7-5-4-6-8-27)46-22-33(44)38-26-15-18-29-31(19-26)48-35(39-29)47-21-30(43)23-9-13-25(37)14-10-23/h4-19H,20-22H2,1-3H3,(H,38,44)
• InChIKey: MGPXREFGDAUWPU-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.79
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 124600445) is N-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)(C)c1ccc(OCc2nnc(SCC(=O)Nc3ccc4nc(SCC(=O)c5ccc(Br)cc5)sc4c3)n2-c2ccccc2)cc1.

What is the InChIKey of N-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is MGPXREFGDAUWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32BrN5O3S3/c1-36(2,3)24-11-16-28(17-12-24)45-20-32-40-41-34(42(32)27-7-5-4-6-8-27)46-22-33(44)38-26-15-18-29-31(19-26)48-35(39-29)47-21-30(43)23-9-13-25(37)14-10-23/h4-19H,20-22H2,1-3H3,(H,38,44).

What are the key properties of N-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 758.79 g/mol, XLogP of 9.22, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 124600445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).